Any computational chemists in the house?

[gravenewworld]

I was wondering if anyone on here does any computational chemistry. I am starting to become very interested in comp. chem., possibly as a career. what are some good schools that have physical/comp. chem programs? any good websites that describe in more detail what comp. chem is exactly about? what does the future job market look like for a comp. chemist?

 

[DrMark]

Computational chemistry is a rather broad term that includes everything from numerically solving ODEs and PDEs (reaction dynamics), statistcal mechanics, molecular mechanics, and molecular orbital theory (quantum chemistry). If you could be a little more specific it would help. As for schools, well it's not the school that's important, but rather the professor you due your work with. Work the literature to see who's who these days (I'm a little out dated here). I'd suggest J. Chem. Phys., J. Quantum Chemistry, J. Phys. Chem., and J. Am. Chem. Soc.

 

[DrMark]

One of the fundamental theories used in most computational chemistry is quantum mechanics so here's a link to the basics:

http://cmm.info.nih.gov/modeling/guide_documents/quantum_mechanics_document.html

 

[gravenewworld]

I was mostly interested in doing comp. chem in the pharmaceutical industry. I know the comp. chemists where I work use comp. chem to predict binding constants of compounds that we make in the lab for a targeted receptor.

 

[DrMark]

OK it's molecular dynamics your interested in check out this link:

http://cmm.info.nih.gov/modeling/guide_documents/molecular_dynamics_document.html

 

[gravenewworld]

thanks for the advice!

 

[Gokul43201]

Look into tutorials for packages that do structure determination by energy minimization. They will give you a quick, brief peek into what you may be doing in this field.

http://molvis.chem.indiana.edu/C687_S99/energy_min.html
http://chemistry.umeche.maine.edu/Modeling/mmminim.html

More links :
http://linneus1.ethz.ch:8080/3_4.html
http://citeseer.ist.psu.edu/yoshida02energy.html
http://www.biochemistry.bham.ac.uk/osmart/course/os_pef.html

 

[gravenewworld]

thanks for the info